6-chloro-2-N-(2H5)ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 156448
• Molecular Formular: C8H14ClN5
• Molecular Mass: 215.68326
• Monoisotopic Mass: 215.09377315
• SMILES: CCNc1nc(nc(n1)Cl)NC(C)C
• Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)Cl
• InChI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
• InChIKey: MXWJVTOOROXGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-(^2H₅)ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-(^2H₅)ethyl-4-N-isopropyl-1,3,5-triazine-2,4-diamine
• Synonyms: Atrazine-(ethyl-d5); 2-Chloro-4-ethyl-d5-amino-6-isopropylamino-1,3,5-triazine; 6-Chloro-N-(ethyl-d5)-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; 2-Chloro-4-(ethylamino-d5)-6-(2-propylamino)-s-triazine; AAtrex-d5; Gesamprim-d5; Gesaprim-d5; Atrazine-d5; 2-Chloro-4-pentadeuteroethylamino-6-isopropylamino-1,3,5-triazine; Atrazine-d5; 阿特拉津-乙基-d5; 2-氯-4-乙基-d5-氨基-6-异丙胺基-1,3,5-三嗪; 2-氯-4-五氘代乙基氨基-6-异丙氨基-1,3,5-三嗪; 阿特拉津-d5

Database IDs

• CAS Number: 163165-75-1
• MDL Number: MFCD00143637
• PubChem SID: 24860824; 162250586
• PubChem CID: 12306645

CALCULATED PROPERTIES

• Acid pKa: 14.479064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1954398
• LogD (pH = 7.4): 2.1975744
• Log P: 2.1976016
• Molar Refractivity: 62.2158 cm^3
• Polarizability: 21.194304 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 171-174°C; 172-174 °C(lit.)
• Mass Shift: M+5

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-48/22-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H373-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 220.67 by atom % calculation
• Empirical Formula (Hill Notation): C8D5H9ClN5; C8H9D5ClN5

DETAILS

Sigma Aldrich - 34053

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - A794602

Labelled selective herbicide. Potential symptoms of overexposure are irritation of eyes and skin; dermatitis, skin sensitization; dyspnea, weakness, incoordination, salivation; hypothermia; liver injury.

REFERENCES

• Dalgaard-Mikkelsen, S., et al.: Pharmacol. Rev., 14, 225 (1962)
• Muller, K., et al.: J. Environ. Qual., 31, 309 (1962)
• Backhaus, T., et al.: Environ. Toxicol. Chem., 23, 258 (1962)